ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate

C32H27BrNO3S2+ — CID 11399971

IUPACethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2c(C)ccc3ccccc23)c1-[n+]1ccccc1
InChIInChI=1S/C32H27BrNO3S2/c1-3-37-28(35)19-26-29(34-17-7-4-8-18-34)32(39-31(26)30(36)23-13-15-24(33)16-14-23)38-20-27-21(2)11-12-22-9-5-6-10-25(22)27/h4-18H,3,19-20H2,1-2H3/q+1
InChIKeyQSYOSZZJYWDFPQ-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.88
Rot. Bonds9

About ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate

ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate (PubChem CID 11399971) has the molecular formula C32H27BrNO3S2+ and a molecular weight of 617.61 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
PubChem CID11399971
Molecular FormulaC32H27BrNO3S2+
Molecular Weight617.61 g/mol
Exact Mass616.06
IUPAC Nameethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
SMILESCCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2c(C)ccc3ccccc23)c1-[n+]1ccccc1
InChIInChI=1S/C32H27BrNO3S2/c1-3-37-28(35)19-26-29(34-17-7-4-8-18-34)32(39-31(26)30(36)23-13-15-24(33)16-14-23)38-20-27-21(2)11-12-22-9-5-6-10-25(22)27/h4-18H,3,19-20H2,1-2H3/q+1
InChIKeyQSYOSZZJYWDFPQ-UHFFFAOYSA-N
XLogP7.88
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-bromobenzoyl)-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide
CID 10985129
ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 11061280
ethyl 2-[2-benzoyl-5-[(4-methylphenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 11238428
ethyl 2-[2-(4-bromobenzoyl)-5-[[3-[[5-(4-bromobenzoyl)-4-(2-ethoxy-2-oxoethyl)-3-(4-methylpyridin-1-ium-1-yl)thiophen-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 44604878
ethyl 2-[2-benzoyl-5-benzylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 15535011
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-(naphthalen-1-ylmethylsulfanyl)thiophen-3-yl]acetate
CID 11479536
ethyl 2-[2-(4-bromobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11621823
ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate
CID 10907905
ethyl 2-[2-benzoyl-4-(4-methylpyridin-1-ium-1-yl)-5-prop-2-enylsulfanylthiophen-3-yl]acetate iodide
CID 11657023
ethyl 2-[2-(4-chlorobenzoyl)-4-(4-methylpyridin-1-ium-1-yl)-5-[(E)-3-phenylprop-2-enyl]sulfanylthiophen-3-yl]acetate iodide
CID 11664720
ethyl 2-[2-(4-chlorobenzoyl)-5-[[3-[[5-(4-chlorobenzoyl)-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-ethoxy-2-oxoethyl)thiophen-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(3,5-dimethylpyridin-1-ium-1-yl)thiophen-3-yl]acetate
CID 44605085
ethyl 2-[2-(4-bromobenzoyl)-4-(3,5-dimethylpyridin-1-ium-1-yl)-5-sulfanylthiophen-3-yl]acetate
CID 44604497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate (CID 11399971) is ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate is CCOC(=O)Cc1c(C(=O)c2ccc(Br)cc2)sc(SCc2c(C)ccc3ccccc23)c1-[n+]1ccccc1.
What is the InChIKey of ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
The InChIKey is QSYOSZZJYWDFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrNO3S2/c1-3-37-28(35)19-26-29(34-17-7-4-8-18-34)32(39-31(26)30(36)23-13-15-24(33)16-14-23)38-20-27-21(2)11-12-22-9-5-6-10-25(22)27/h4-18H,3,19-20H2,1-2H3/q+1.
What are the key properties of ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate?
ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate has a molecular weight of 617.61 g/mol, XLogP of 7.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromobenzoyl)-5-[(2-methylnaphthalen-1-yl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate is sourced from PubChem (CID 11399971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).